5SEE
Crystal Structure of human phosphodiesterase 10 in complex with 6-cyclopropyl-N-(2-pyridin-2-ylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-12-01 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.987000 |
Spacegroup name | I 2 3 |
Unit cell lengths | 142.940, 142.940, 142.940 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.220 - 2.350 |
R-factor | 0.1888 |
Rwork | 0.186 |
R-free | 0.23130 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.011 |
RMSD bond angle | 1.670 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.220 | 45.220 | 2.440 |
High resolution limit [Å] | 2.380 | 10.650 | 2.380 |
Rmerge | 0.130 | 0.049 | 1.367 |
Rmeas | 0.137 | 0.052 | 1.433 |
Total number of observations | 213572 | ||
Number of reflections | 19523 | 230 | 1446 |
<I/σ(I)> | 12.34 | 24.22 | 2.49 |
Completeness [%] | 99.5 | 91.3 | 99.7 |
Redundancy | 10.94 | 9.4 | 11.106 |
CC(1/2) | 0.997 | 0.999 | 0.856 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 295 | 5-20 mg/mL protein in 25mM HEPES/NaOH pH7.5, 150mM NaCl, 50mM BME mixed 1:1 with reservoir 0.1M HEPES/NaOH pH7.5, 30% PEG550MME, 50mM MgCl2 |